ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate

C15H17N3O2 — CID 115935077

IUPACethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1N(C)c1cccnc1
InChIInChI=1S/C15H17N3O2/c1-3-20-15(19)12-7-4-8-13(16)14(12)18(2)11-6-5-9-17-10-11/h4-10H,3,16H2,1-2H3
InChIKeyPKUDAXRQEPDEGP-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.61
Rot. Bonds4

About ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate

ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate (PubChem CID 115935077) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
PubChem CID115935077
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Nameethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1N(C)c1cccnc1
InChIInChI=1S/C15H17N3O2/c1-3-20-15(19)12-7-4-8-13(16)14(12)18(2)11-6-5-9-17-10-11/h4-10H,3,16H2,1-2H3
InChIKeyPKUDAXRQEPDEGP-UHFFFAOYSA-N
XLogP2.61
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate
CID 112579053
ethyl 3-amino-2-(4-fluoro-N-methylanilino)benzoate
CID 115934746
ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
CID 113476165
ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate
CID 112578270
ethyl 3-amino-2-[cyclohexyl(methyl)amino]benzoate
CID 115933967
ethyl 3-amino-2-[methyl(pentan-2-yl)amino]benzoate
CID 112578209
benzyl pyridine-3-carboxylate;ethyl 2-aminobenzoate
CID 157354656
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
methyl 3-amino-2-(4-ethyl-N-methylanilino)benzoate
CID 115934758
ethyl 3-amino-2-[cyclopropylmethyl(ethyl)amino]benzoate
CID 112579017
methyl 2-amino-3-[methyl(pyridin-3-yl)amino]benzoate
CID 113333029
ethyl 3-amino-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoate
CID 115934647

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate?
The IUPAC name of ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate (CID 115935077) is ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate is CCOC(=O)c1cccc(N)c1N(C)c1cccnc1.
What is the InChIKey of ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate?
The InChIKey is PKUDAXRQEPDEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-3-20-15(19)12-7-4-8-13(16)14(12)18(2)11-6-5-9-17-10-11/h4-10H,3,16H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate?
ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate has a molecular weight of 271.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[methyl(pyridin-3-yl)amino]benzoate is sourced from PubChem (CID 115935077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).